Detailed information for compound 75264

Basic information

Technical information
  • TDR Targets ID: 75264
  • Name: N-[6-(1,2,3,4-tetrahydroacridin-9-ylsulfanyl) hexyl]-1,2,3,4-tetrahydroacridin-9-amine
  • MW: 495.721 | Formula: C32H37N3S
  • H donors: 1 H acceptors: 2 LogP: 8.54 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: C(CCNc1c2CCCCc2nc2c1cccc2)CCCSc1c2CCCCc2nc2c1cccc2
  • InChi: 1S/C32H37N3S/c1(11-21-33-31-23-13-3-7-17-27(23)34-28-18-8-4-14-24(28)31)2-12-22-36-32-25-15-5-9-19-29(25)35-30-20-10-6-16-26(30)32/h3,5,7,9,13,15,17,19H,1-2,4,6,8,10-12,14,16,18,20-22H2,(H,33,34)
  • InChiKey: IADLMALHTDAHCP-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-[6-(1,2,3,4-tetrahydroacridin-9-ylthio)hexyl]-1,2,3,4-tetrahydroacridin-9-amine
  • 1,2,3,4-tetrahydroacridin-9-yl-[6-(1,2,3,4-tetrahydroacridin-9-ylthio)hexyl]amine

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Bos taurus Acetylcholinesterase Starlite/ChEMBL References
Equus caballus Butyrylcholinesterase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) Get druggable targets OG5_126875 All targets in OG5_126875
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126875 All targets in OG5_126875
Echinococcus granulosus acetylcholinesterase Get druggable targets OG5_126875 All targets in OG5_126875
Brugia malayi Carboxylesterase family protein Get druggable targets OG5_126875 All targets in OG5_126875
Echinococcus multilocularis carboxylesterase 5A Get druggable targets OG5_126875 All targets in OG5_126875
Schistosoma japonicum Acetylcholinesterase 1 precursor, putative Get druggable targets OG5_126875 All targets in OG5_126875
Loa Loa (eye worm) carboxylesterase Get druggable targets OG5_126875 All targets in OG5_126875
Loa Loa (eye worm) acetylcholinesterase 1 Get druggable targets OG5_126875 All targets in OG5_126875
Brugia malayi Carboxylesterase family protein Get druggable targets OG5_126875 All targets in OG5_126875
Echinococcus granulosus carboxylesterase 5A Get druggable targets OG5_126875 All targets in OG5_126875
Schistosoma japonicum ko:K01049 acetylcholinesterase [EC3.1.1.7], putative Get druggable targets OG5_126875 All targets in OG5_126875
Echinococcus multilocularis acetylcholinesterase Get druggable targets OG5_126875 All targets in OG5_126875
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126875 All targets in OG5_126875
Echinococcus granulosus acetylcholinesterase Get druggable targets OG5_126875 All targets in OG5_126875
Echinococcus multilocularis acetylcholinesterase Get druggable targets OG5_126875 All targets in OG5_126875
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus multilocularis neuroligin Acetylcholinesterase   613 aa 534 aa 23.2 %
Drosophila melanogaster CG10175 gene product from transcript CG10175-RE Acetylcholinesterase   613 aa 527 aa 32.3 %
Loa Loa (eye worm) hypothetical protein Acetylcholinesterase   613 aa 573 aa 26.5 %
Onchocerca volvulus Putative nuclear protein Acetylcholinesterase   613 aa 572 aa 41.6 %
Onchocerca volvulus Acetylcholinesterase   613 aa 565 aa 26.0 %
Onchocerca volvulus Carnitine O-palmitoyltransferase 2, mitochondrial homolog Acetylcholinesterase   613 aa 511 aa 39.9 %
Brugia malayi Carboxylesterase family protein Acetylcholinesterase   613 aa 491 aa 26.7 %
Echinococcus granulosus BC026374 protein S09 family Acetylcholinesterase   613 aa 627 aa 34.0 %
Echinococcus multilocularis BC026374 protein (S09 family) Acetylcholinesterase   613 aa 627 aa 33.8 %
Onchocerca volvulus Acetylcholinesterase   613 aa 552 aa 31.3 %
Schistosoma mansoni gliotactin Butyrylcholinesterase   602 aa 587 aa 28.1 %
Echinococcus granulosus neuroligin Butyrylcholinesterase   602 aa 492 aa 24.2 %
Brugia malayi Carboxylesterase family protein Acetylcholinesterase   613 aa 569 aa 31.3 %
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) Acetylcholinesterase   613 aa 601 aa 23.6 %
Onchocerca volvulus Acetylcholinesterase   613 aa 613 aa 26.8 %
Loa Loa (eye worm) hypothetical protein Acetylcholinesterase   613 aa 561 aa 24.6 %
Onchocerca volvulus Molybdopterin synthase catalytic subunit homolog Acetylcholinesterase   613 aa 564 aa 30.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium ulcerans hypothetical protein 0.0151 0.1409 0.208
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0303 0.3299 0.5734
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0619 0.7241 1
Schistosoma mansoni survival motor neuron protein 0.005 0.0158 0.0351
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0619 0.7241 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0619 0.7241 1
Loa Loa (eye worm) thiamine pyrophosphate enzyme 0.0267 0.2859 0.9385
Brugia malayi Thiamine pyrophosphate enzyme, central domain containing protein 0.0466 0.5333 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0619 0.7241 1
Mycobacterium ulcerans pyruvate or indole-3-pyruvate decarboxylase Pdc 0.0267 0.2853 0.4994
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0164 0.1572 0.3502
Mycobacterium ulcerans putative oxalyl-CoA decarboxylase 0.0466 0.5333 1
Loa Loa (eye worm) acetylcholinesterase 1 0.0164 0.1572 0.5163
Mycobacterium tuberculosis Probable acetolactate synthase IlvG (acetohydroxy-acid synthase)(ALS) 0.0466 0.5333 1
Echinococcus granulosus survival motor neuron protein 1 0.0245 0.2587 1
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0303 0.3299 0.5896
Schistosoma mansoni hypothetical protein 0.005 0.0158 0.0351
Loa Loa (eye worm) ILVBL protein 0.0282 0.3046 1
Mycobacterium tuberculosis Acetolactate synthase (large subunit) IlvB1 (acetohydroxy-acid synthase) 0.0199 0.2015 0.3304
Loa Loa (eye worm) carboxylesterase 0.0164 0.1572 0.5163
Onchocerca volvulus 0.005 0.0158 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0619 0.7241 1
Trypanosoma brucei phosphonopyruvate decarboxylase-like protein, putative 0.0151 0.1409 0.5
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0619 0.7241 1
Mycobacterium ulcerans 2-succinyl-5-enolpyruvyl-6-hydroxy-3-cyclohexene-1-carboxylate synthase 0.0083 0.0566 0.0378
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.005 0.0158 0.0296
Treponema pallidum fructose-bisphosphate aldolase 0.0619 0.7241 1
Mycobacterium ulcerans acetolactate synthase 1 catalytic subunit 0.0466 0.5333 1
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0303 0.3299 0.5896
Plasmodium falciparum acyl-CoA synthetase 0.0267 0.2853 0.5
Trypanosoma cruzi phosphonopyruvate decarboxylase, putative 0.0151 0.1409 0.5
Schistosoma mansoni acetolactate synthase 0.0398 0.449 1
Leishmania major putative pyruvate/indole-pyruvate carboxylase, putative 0.0267 0.2853 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0619 0.7241 1
Mycobacterium ulcerans acetolactate synthase large subunit IlvB 0.0267 0.2853 0.4994
Plasmodium vivax acyl-CoA synthetase, putative 0.0267 0.2853 0.5
Mycobacterium leprae Probable Acetolactate synthase IlvG (Acetohydroxy-acid synthase)(ALS) 0.0466 0.5333 1
Giardia lamblia Fructose-bisphosphate aldolase 0.0619 0.7241 1
Mycobacterium ulcerans hypothetical protein 0.0466 0.5333 1
Trypanosoma brucei phosphonopyruvate decarboxylase-like protein, putative 0.0151 0.1409 0.5
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0619 0.7241 1
Mycobacterium ulcerans acetolactate synthase 0.0267 0.2853 0.4994
Echinococcus granulosus carboxylesterase 5A 0.0164 0.1572 0.6078
Brugia malayi hypothetical protein 0.0245 0.2587 0.4851
Mycobacterium leprae PROBABLE ACETOLACTATE SYNTHASE (LARGE SUBUNIT) ILVB (ACETOHYDROXY-ACID SYNTHASE) 0.0466 0.5333 1
Loa Loa (eye worm) hypothetical protein 0.0164 0.1572 0.5163
Echinococcus multilocularis survival motor neuron protein 1 0.0245 0.2587 0.2587
Brugia malayi Carboxylesterase family protein 0.0164 0.1572 0.2949
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0619 0.7241 1
Echinococcus multilocularis acetylcholinesterase 0.0164 0.1572 0.1572
Loa Loa (eye worm) hypothetical protein 0.0164 0.1572 0.5163
Trypanosoma cruzi phosphonopyruvate decarboxylase, putative 0.0151 0.1409 0.5
Echinococcus granulosus acetylcholinesterase 0.0164 0.1572 0.6078
Echinococcus granulosus acetylcholinesterase 0.0164 0.1572 0.6078
Mycobacterium tuberculosis Probable oxalyl-CoA decarboxylase OxcA 0.0466 0.5333 1
Loa Loa (eye worm) hypothetical protein 0.0245 0.2587 0.8493
Echinococcus multilocularis acetylcholinesterase 0.0164 0.1572 0.1572
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0619 0.7241 1
Schistosoma mansoni acetolactate synthase 0.0398 0.449 1
Brugia malayi Carboxylesterase family protein 0.0164 0.1572 0.2949
Echinococcus multilocularis carboxylesterase 5A 0.0164 0.1572 0.1572

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 30 nM Inhibition of equine (Eq) Butyrylcholinesterase ChEMBL. 11425559
Ki (binding) = 30 nM Inhibition of equine (Eq) Butyrylcholinesterase ChEMBL. 11425559
Ki (binding) = 100 nM Inhibition of acetylcholinesterase (AChE) of fetal bovine serum (FBS) ChEMBL. 11425559
Ki (binding) = 100 nM Inhibition of acetylcholinesterase (AChE) of fetal bovine serum (FBS) ChEMBL. 11425559

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.
 
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

Bibliographic References

1 literature reference was collected for this gene.

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